(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride

C9H14ClNO6 — CID 162641573

IUPAC(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride
SMILESCl.O.[2H]c1c([2H])c([C@@H](O)[C@H](N)C(=O)O)c([2H])c(O)c1O
InChIInChI=1S/C9H11NO5.ClH.H2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);1H;1H2/t7-,8+;;/m0../s1/i1D,2D,3D;;
InChIKeyGIOBDKSKSVSIOR-OATNUVPVSA-N
MW270.68 g/mol
LogP-0.86
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride

(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride (PubChem CID 162641573) has the molecular formula C9H14ClNO6 and a molecular weight of 270.68 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride
PubChem CID162641573
Molecular FormulaC9H14ClNO6
Molecular Weight270.68 g/mol
Exact Mass270.07
IUPAC Name(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride
SMILESCl.O.[2H]c1c([2H])c([C@@H](O)[C@H](N)C(=O)O)c([2H])c(O)c1O
InChIInChI=1S/C9H11NO5.ClH.H2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);1H;1H2/t7-,8+;;/m0../s1/i1D,2D,3D;;
InChIKeyGIOBDKSKSVSIOR-OATNUVPVSA-N
XLogP-0.86
TPSA155.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 90466314
methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 90466897
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
2-amino-3-hydroxy-3-pyrimidin-5-ylpropanoic acid
CID 131186284
(2R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 119076949
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
2-amino-3-hydroxy-3-(4-phenylphenyl)propanoic acid
CID 66207160
2-amino-3-(furan-3-yl)-3-hydroxypropanoic acid
CID 66207169
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride (CID 162641573) is (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride is Cl.O.[2H]c1c([2H])c([C@@H](O)[C@H](N)C(=O)O)c([2H])c(O)c1O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride?
The InChIKey is GIOBDKSKSVSIOR-OATNUVPVSA-N. The full InChI is InChI=1S/C9H11NO5.ClH.H2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);1H;1H2/t7-,8+;;/m0../s1/i1D,2D,3D;;.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride?
(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride has a molecular weight of 270.68 g/mol, XLogP of -0.86, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 162641573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).